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Search term: YPRCPBOGFULMHE-YBFXNURJSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 4-tert-Butyl-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylene]benzohydrazide | C18H19N3O4

4-tert-Butyl-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylene]benzohydrazide

  • Molecular FormulaC18H19N3O4
  • Average mass341.361 Da
  • Monoisotopic mass341.137543 Da
  • ChemSpider ID12126269
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-tert-Butyl-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylene]benzohydrazide
Benzoic acid, 4-(1,1-dimethylethyl)-, 2-[(1E)-(4-hydroxy-3-nitrophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(4-Hydroxy-3-nitrophenyl)methylen]-4-(2-methyl-2-propanyl)benzohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Hydroxy-3-nitrophenyl)methylene]-4-(2-methyl-2-propanyl)benzohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Hydroxy-3-nitrophényl)méthylène]-4-(2-méthyl-2-propanyl)benzohydrazide [French] [ACD/IUPAC Name]
(E)-4-(tert-butyl)-N'-(4-hydroxy-3-nitrobenzylidene)benzohydrazide
324532-44-7 [RN]
4-tert-Butyl-benzoic acid (4-hydroxy-3-nitro-benzylidene)-hydrazide
4-tert-butyl-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylidene]benzohydrazide
4-TERT-BUTYL-N`-[(1E)-(4-HYDROXY-3-NITROPHENYL)METHYLIDENE]BENZOHYDRAZIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 341.78
ACD/KOC (pH 5.5): 1903.89
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 9.68
ACD/KOC (pH 7.4): 53.94
Polar Surface Area: 108 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 277.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-012  (Modified Grain method)
    Subcooled liquid VP: 4.6E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.814
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8505 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -10.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2119
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1195  (months      )
   Biowin4 (Primary Survey Model) :   3.1331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3102
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5051
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.13E-008 Pa (4.6E-010 mm Hg)
  Log Koa (Koawin est  ): 14.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.9 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0102 E-12 cm3/molecule-sec
      Half-Life =     0.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+005
      Log Koc:  5.002 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.847 (BCF = 702.3)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.761E+008  hours   (2.817E+007 days)
    Half-Life from Model Lake : 7.376E+009  hours   (3.073E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0179          15.1         1000       
   Water     7.64            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  9.72            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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